pelargonic-acid_CONF116_gas

Title:	pelargonic-acid_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379210
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
pelargonic-acid_CONF116_gas
O	-2.078286	-2.161403	1.172158
O	-1.472482	-1.965183	-0.961861
C	0.256754	0.766679	0.150441
C	1.435292	1.591185	0.656330
C	-0.944934	1.633106	-0.207327
C	2.632229	0.756155	1.105411
C	-2.122700	0.892982	-0.835382
C	3.243644	-0.137659	0.027760
C	-2.735101	-0.184236	0.056108
C	3.744167	0.623935	-1.192146
C	-2.012830	-1.506303	0.006625
H	0.551409	0.181013	-0.724901
H	-0.016770	0.041138	0.924630
H	1.742441	2.298321	-0.120684
H	1.104509	2.207512	1.498337
H	-1.289942	2.158718	0.690067
H	-0.622818	2.414107	-0.903174
H	3.406494	1.428456	1.488327
H	2.330982	0.132342	1.952837
H	-1.826386	0.448891	-1.788068
H	-2.899533	1.624176	-1.069572
H	2.519506	-0.894191	-0.286049
H	4.075332	-0.692691	0.469581
H	-3.757946	-0.393276	-0.275971
H	-2.821962	0.160824	1.088395
H	4.461229	1.397126	-0.909329
H	2.931100	1.112707	-1.730591
H	4.241037	-0.042863	-1.897124
H	-1.641525	-3.016007	1.057746

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H29	0.966539
O1	C11	1.338622
O2	C11	1.200213
C3	C4	1.524692
C3	H12	1.093641
C3	C5	1.524056
C3	H13	1.095716
C4	C6	1.526960
C4	H15	1.094647
C4	H14	1.094592
C5	C7	1.526227
C5	H16	1.095726
C5	H17	1.094497
C6	H18	1.094577
C6	C8	1.527764
C6	H19	1.094542
C7	H20	1.092076
C7	H21	1.092227
C7	C9	1.526495
C8	H22	1.093249
C8	H23	1.093147
C8	C10	1.522734
C9	H25	1.091892
C9	C11	1.507311
C9	H24	1.095530
C10	H28	1.090180
C10	H27	1.090825
C10	H26	1.091782

Total SCF energy

	Value	Units
Total Energy	-504.34140616	Eh
Nuclear Repulsion	644.45665640	Eh
Electronic Energy	-1148.79806256	Eh
One Electron Energy	-1961.88066770	Eh
Two Electron Energy	813.08260515	Eh
Potential Energy	-1006.31831693	Eh
Kinetic Energy	501.97691078	Eh
Virial Ratio	2.00471037
Dispersion correction	-0.010967722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.90050	-12.15474	-0.25424
y	10.07562	-9.86841	0.20720
z	-0.50317	0.99858	0.49541
μ [Debye]			1.51019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34140616	Eh
Final Single Point Energy	-504.35237388
Nuclear Repulsion	644.4566564	Eh
Dispersion correction	-0.010967722	Eh

Report data

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